Cr.14

PAW-potentials:

name

valence electrons

frozen core electrons

default

6

18

'14'

14

10

6 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

4s

1

-4.007

2.20

4p

0

-0.989

2.30

3d

5

-2.913

2.10

s

0

23.205

2.20

p

0

26.223

2.30

d

0

24.299

2.10

The figure shows convergence of the absolute FCC-energy (blue lines) and BCC-FCC energy difference (orange lines) relative to converged numbers (plane-wave calculation at 1200 eV).

../_images/Cr.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

E(BCC)-E(FCC) [eV/atom]

PW(ecut=1200)

-9.030

-9.416

-0.386

FD(h=0.13,0.13)

-9.040

-9.424

-0.385

LCAO(h=0.13,0.13)

-8.601

-8.968

-0.366

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.13

0.399

0.17

1.071

0.26

15.837

14 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

3s

2

-73.991

2.00

4s

1

-4.007

2.00

3p

6

-45.444

2.00

4p

0

-0.989

2.00

3d

5

-2.913

2.00

d

0

24.298

2.00

The figure shows convergence of the absolute FCC-energy (blue lines) and BCC-FCC energy difference (orange lines) relative to converged numbers (plane-wave calculation at 1200 eV).

../_images/Cr.14.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

E(BCC)-E(FCC) [eV/atom]

PW(ecut=1200)

-9.052

-9.445

-0.392

FD(h=0.13,0.13)

-9.087

-9.479

-0.392

LCAO(h=0.13,0.13)

-8.495

-8.945

-0.450

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.13

0.893

0.17

0.569

0.26

10.922